GENERAL INFO

Title: simeconazole_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431871
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20FN3OSi
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1174.70917198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2796 -1.7173 -4.2883 5.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7070 -142.5650 -114.1732 3.4890 -1.5798 5.4584

JOB |

Energies

Energy Value Units
SCF Done: -1174.70917198 Eh
Zero-point correction 0.321665 Eh
Thermal correction to Energy 0.342831 Eh
Thermal correction to Enthalpy 0.343775 Eh
Thermal correction to Gibbs Free Energy 0.271207 Eh
Sum of electronic and zero-point Energies -1174.387507 Eh
Sum of electronic and thermal Energies -1174.366341 Eh
Sum of electronic and thermal Enthalpies -1174.365397 Eh
Sum of electronic and thermal Free Energies -1174.437965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2796 -1.7173 -4.2883 5.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7070 -142.5650 -114.1732 3.4890 -1.5798 5.4584

JOB |

Energies

Energy Value Units
SCF Done: -1174.70917198 Eh

Energy Value Units
HF -1174.709172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2796 -1.7173 -4.2883 5.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7070 -142.5650 -114.1732 3.4890 -1.5798 5.4584

JOB |

Energies

Energy Value Units
SCF Done: -1174.70917198 Eh

Energy Value Units
HF -1174.709172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2796 -1.7173 -4.2883 5.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7070 -142.5650 -114.1732 3.4890 -1.5798 5.4584

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1174.77287961 Eh

Energy Value Units
HF -1174.7728796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2696 -1.6417 -4.1988 5.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9889 -141.4275 -114.1102 3.2839 -1.4653 5.3273

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